MMsINC Database Search


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MMsINC code: MMs02364846

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(NC(OC(C)(C)C)=O)ccc1

InChI:

InChI=1/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h4-7,13H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4645 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.28347	SlogP: 2.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0712624	Sterimol/B1: 2.66574	Sterimol/B2: 2.8282	Sterimol/B3: 3.94265
Sterimol/B4: 5.54365	Sterimol/L: 13.3801

Surface and Volume Properties
Accessible surface: 432.01	Positive charged surface: 278.435	Negative charged surface: 153.575	Volume: 204.875
Hydrophobic surface: 283.278	Hydrophilic surface: 148.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.